Density functional theory studies on decomposition of ethyl-palladium complexes: An important role of cationic species

Rado Raharintsalama, Hiroaki Munakata, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

    Research output: Contribution to journalConference articlepeer-review

    4 Citations (Scopus)

    Abstract

    Density functional theory calculations were applied to investigate the β-hydrogen-elimination of the ethyl-palladium complexes, cis-(Me 3 P) 2 (Et)PdHX, where X = Cl, Br or I, to form ethene and hydrido-palladium complexes. Effects of substitution of halogen ligands and coordination of solvent molecules on geometric parameters and energies were investigated. Studies on solvated reaction intermediates revealed the agostic ethyl-palladium complexes to be important in the decomposition processes of the ethyl-palladium complexes.

    Original languageEnglish
    Pages (from-to)631-635
    Number of pages5
    JournalApplied Surface Science
    Volume244
    Issue number1-4
    DOIs
    Publication statusPublished - May 15 2005
    Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
    Duration: Jun 21 2004Jun 25 2004

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films

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